6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H22BrCl2N3O2 — CID 126319284

IUPAC6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22BrCl2N3O2/c1-2-3-4-25-31-23-11-7-19(27)14-22(23)26(33)32(25)30-15-18-13-21(29)10-12-24(18)34-16-17-5-8-20(28)9-6-17/h5-15H,2-4,16H2,1H3
InChIKeyHLBMMYMQLNWULB-UHFFFAOYSA-N
MW559.29 g/mol
LogP7.27
Rot. Bonds8

About 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126319284) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126319284
Molecular FormulaC26H22BrCl2N3O2
Molecular Weight559.29 g/mol
Exact Mass557.03
IUPAC Name6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22BrCl2N3O2/c1-2-3-4-25-31-23-11-7-19(27)14-22(23)26(33)32(25)30-15-18-13-21(29)10-12-24(18)34-16-17-5-8-20(28)9-6-17/h5-15H,2-4,16H2,1H3
InChIKeyHLBMMYMQLNWULB-UHFFFAOYSA-N
XLogP7.27
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126320864
6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316239
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327828

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126319284) is 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is HLBMMYMQLNWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-2-3-4-25-31-23-11-7-19(27)14-22(23)26(33)32(25)30-15-18-13-21(29)10-12-24(18)34-16-17-5-8-20(28)9-6-17/h5-15H,2-4,16H2,1H3.
What are the key properties of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 559.29 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).